#METABOLOMICS WORKBENCH amitch_20151215_9860571_mwtab.txt DATATRACK_ID:458 efahy_20151227_145350 STUDY_ID:ST000293 ANALYSIS_ID:AN000469 PROJECT_ID:PR000234 VERSION 1 CREATED_ON December 27, 2015, 2:53 pm #PROJECT PR:PROJECT_TITLE Metabolite profiling before and after vitamin B6 supplementation PR:PROJECT_SUMMARY Vitamin B6 Effects on one-carbon metabolism PR:INSTITUTE University of Florida PR:DEPARTMENT Food Science and Human Nutrition PR:LABORATORY Dr. Jesse Gregory PR:LAST_NAME Gregory PR:FIRST_NAME Jesse PR:ADDRESS -- PR:EMAIL jfgy@ufl.edu PR:PHONE 352-392-1991 ext 225 #STUDY ST:STUDY_TITLE Vitamin B6 Effects on one-carbon metabolism ST:STUDY_TYPE Before-and-after ST:STUDY_SUMMARY Vitamin B6 supplementation with 10 mg/d pyridoxine-HCl for 28-d was given to ST:STUDY_SUMMARY oral contraceptive (OC) users who initially had vitamin B6 deficiency (PLP < 30 ST:STUDY_SUMMARY nmol/L). Samples are analyzed before and after supplementation. In addition ST:STUDY_SUMMARY samples from OC users with low (PLP < 30 nmol/L) , middle (PLP 31-99 nmol/L) and ST:STUDY_SUMMARY high (PLP > 100 nmol/L) vitamin B6 concentration are compared. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Food Science and Human Nutrition ST:LAST_NAME Gregory ST:FIRST_NAME Jesse ST:ADDRESS -- ST:EMAIL jfgy@ufl.edu ST:PHONE 352-392-1991 ext 225 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 72 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:SUBJECT_COMMENTS Gregory_SECIM_Subjects_20150313.txt #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 184606 B6 Status:Low | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 184721 B6 Status:Low | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 185631 B6 Status:Low | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 186373 B6 Status:Low | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 197265 B6 Status:Low | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 200433 B6 Status:Low | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 202463 B6 Status:Low | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 203581 B6 Status:Low | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 208554 B6 Status:Low | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 209828 B6 Status:Low | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 193152 B6 Status:Low | B6 Supplementation:Before SUBJECT_SAMPLE_FACTORS - 198715 B6 Status:Low | B6 Supplementation:Before SUBJECT_SAMPLE_FACTORS - 199899 B6 Status:Low | B6 Supplementation:Before SUBJECT_SAMPLE_FACTORS - 193557 B6 Status:Low | B6 Supplementation:Before SUBJECT_SAMPLE_FACTORS - 201440 B6 Status:Low | B6 Supplementation:Before SUBJECT_SAMPLE_FACTORS - 200912 B6 Status:Low | B6 Supplementation:Before SUBJECT_SAMPLE_FACTORS - 208767 B6 Status:Low | B6 Supplementation:Before SUBJECT_SAMPLE_FACTORS - 209363 B6 Status:Low | B6 Supplementation:Before SUBJECT_SAMPLE_FACTORS - 212837 B6 Status:Low | B6 Supplementation:Before SUBJECT_SAMPLE_FACTORS - 214460 B6 Status:Low | B6 Supplementation:Before SUBJECT_SAMPLE_FACTORS - 181749 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 210190 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 184673 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 190182 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 193029 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 195024 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 196356 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 196557 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 210166 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 203115 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 197075 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 197255 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 197747 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 198028 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 198557 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 200037 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 200967 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 202761 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 202317 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 200215 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 203245 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 203440 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 203777 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 203868 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 207787 B6 Status:Medium | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 181435 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 181896 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 182346 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 183111 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 183112 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 183601 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 184585 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 186289 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 186385 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 186428 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 191485 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 200484 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 201343 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 203467 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 207652 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 208069 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 209037 B6 Status:High | B6 Supplementation:None SUBJECT_SAMPLE_FACTORS - 195259 B6 Status:High | B6 Supplementation:After SUBJECT_SAMPLE_FACTORS - 199594 B6 Status:High | B6 Supplementation:After SUBJECT_SAMPLE_FACTORS - 199917 B6 Status:High | B6 Supplementation:After SUBJECT_SAMPLE_FACTORS - 200332 B6 Status:High | B6 Supplementation:After SUBJECT_SAMPLE_FACTORS - 202201 B6 Status:High | B6 Supplementation:After SUBJECT_SAMPLE_FACTORS - 201676 B6 Status:High | B6 Supplementation:After SUBJECT_SAMPLE_FACTORS - 209164 B6 Status:High | B6 Supplementation:After SUBJECT_SAMPLE_FACTORS - 210061 B6 Status:High | B6 Supplementation:After SUBJECT_SAMPLE_FACTORS - 213304 B6 Status:High | B6 Supplementation:After SUBJECT_SAMPLE_FACTORS - 214880 B6 Status:High | B6 Supplementation:After #COLLECTION CO:COLLECTION_SUMMARY n/a CO:COLLECTION_PROTOCOL_FILENAME Gregory_SECIM_Collections_20150313.txt #TREATMENT TR:TREATMENT_SUMMARY n/a TR:TREATMENT_PROTOCOL_FILENAME Gregory_SECIM_Treatment_20150313.txt #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME SB_AA_Assay.pdf, SB_OA_Assay.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase MS:INSTRUMENT_NAME Thermo Quantiva QQQ CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) CH:METHODS_FILENAME SB_OA_Assay.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE SB_OA_Assay.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:INSTRUMENT_NAME Thermo Quantiva QQQ MS:INSTRUMENT_NAME Thermo Quantiva #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS uM MS_METABOLITE_DATA_START Samples 181435 181749 181896 182346 183111 183112 183601 184585 184606 184721 185631 186289 186373 186385 186428 191485 193152 196356 196557 197265 197747 198715 199594 199917 200037 200215 200332 200433 200484 200912 200967 201343 201440 201676 202201 202463 203115 203467 203581 203777 203868 207652 208069 208554 208767 209037 209164 209363 209828 210061 210166 210190 212837 213304 214460 214880 Factors B6 Status:High | B6 Supplementation:None B6 Status:Medium | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:Low | B6 Supplementation:None B6 Status:Low | B6 Supplementation:None B6 Status:Low | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:Low | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:Low | B6 Supplementation:Before B6 Status:Medium | B6 Supplementation:None B6 Status:Medium | B6 Supplementation:None B6 Status:Low | B6 Supplementation:None B6 Status:Medium | B6 Supplementation:None B6 Status:Low | B6 Supplementation:Before B6 Status:High | B6 Supplementation:After B6 Status:High | B6 Supplementation:After B6 Status:Medium | B6 Supplementation:None B6 Status:Medium | B6 Supplementation:None B6 Status:High | B6 Supplementation:After B6 Status:Low | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:Low | B6 Supplementation:Before B6 Status:Medium | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:Low | B6 Supplementation:Before B6 Status:High | B6 Supplementation:After B6 Status:High | B6 Supplementation:After B6 Status:Low | B6 Supplementation:None B6 Status:Medium | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:Low | B6 Supplementation:None B6 Status:Medium | B6 Supplementation:None B6 Status:Medium | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:High | B6 Supplementation:None B6 Status:Low | B6 Supplementation:None B6 Status:Low | B6 Supplementation:Before B6 Status:High | B6 Supplementation:None B6 Status:High | B6 Supplementation:After B6 Status:Low | B6 Supplementation:Before B6 Status:Low | B6 Supplementation:None B6 Status:High | B6 Supplementation:After B6 Status:Medium | B6 Supplementation:None B6 Status:Medium | B6 Supplementation:None B6 Status:Low | B6 Supplementation:Before B6 Status:High | B6 Supplementation:After B6 Status:Low | B6 Supplementation:Before B6 Status:High | B6 Supplementation:After Lactate 1110.76 698.32 909.17 1662.93 427.98 1067.92 1294.01 881.95 940.93 605.10 843.82 1336.73 1032.22 791.13 645.85 943.77 1110.92 516.79 785.74 1130.44 915.62 1045.80 1376.90 852.15 585.09 1017.11 1091.58 659.98 617.08 884.10 613.10 1011.90 1096.83 631.85 1165.02 1207.55 459.15 986.25 576.19 762.43 500.96 562.35 560.88 759.37 970.98 558.18 1347.09 1003.58 671.02 619.03 1286.48 1244.94 928.74 1244.98 908.64 545.97 Pyruvate 68.44 57.31 85.59 90.43 34.42 100.99 87.27 60.71 72.72 46.45 50.41 68.71 68.04 67.74 52.05 66.41 97.27 42.12 61.61 89.72 87.92 102.40 144.61 45.27 54.01 76.09 154.64 61.61 53.42 102.36 44.59 65.15 126.83 75.38 141.23 88.04 54.75 63.74 44.53 62.71 23.61 40.70 37.30 56.55 135.78 46.68 129.52 103.70 59.55 67.35 93.98 117.86 77.28 107.66 58.60 52.40 3-HBA 15.90 12.09 48.31 27.27 291.67 61.43 29.10 34.85 518.96 118.63 33.35 52.15 25.93 118.54 305.86 44.47 36.43 94.25 68.05 40.60 82.61 63.67 38.43 22.25 28.24 57.67 23.06 30.09 46.85 28.22 119.18 28.59 31.12 51.00 30.62 34.89 81.58 32.39 289.93 284.48 118.71 228.87 28.07 48.42 113.36 126.50 308.22 45.54 54.37 32.35 35.62 98.88 35.07 36.00 43.65 48.61 Succinate 3.83 3.80 3.46 4.09 4.40 3.42 2.92 2.67 3.71 4.09 4.02 3.45 3.64 3.48 4.81 5.25 2.76 2.37 4.01 2.05 3.73 3.31 2.43 2.28 4.13 3.43 2.22 1.96 2.54 2.10 3.21 2.83 2.33 2.75 2.33 3.61 2.73 3.32 3.20 4.44 3.35 3.29 6.35 2.73 3.57 2.94 2.86 2.06 2.16 2.22 3.07 2.51 2.60 2.58 3.13 1.56 Fumarate 0.15 0.20 0.19 0.18 0.14 0.23 0.14 0.20 0.26 0.19 0.16 0.14 0.16 0.18 0.17 0.20 0.19 0.17 0.16 0.19 0.22 0.14 0.18 0.16 0.13 0.20 0.19 0.12 0.17 0.17 0.15 0.13 0.17 0.35 0.17 0.29 0.16 0.15 0.15 0.22 0.16 0.15 0.11 0.15 0.21 0.15 0.16 0.14 0.13 0.09 0.15 0.16 0.17 0.14 0.22 0.11 Malate 2.28 3.09 3.07 3.89 2.50 3.96 2.35 2.72 4.49 2.93 2.50 2.48 2.35 2.90 2.91 3.29 2.98 2.26 2.95 2.92 3.71 3.77 2.31 2.19 2.27 3.24 2.40 1.72 2.60 2.05 2.66 2.21 2.21 2.94 2.32 4.39 2.62 2.34 2.53 3.81 2.55 2.90 1.84 2.57 3.10 2.63 2.55 2.16 1.97 2.00 2.75 2.73 2.35 2.48 3.61 2.18 a-KG 7.74 7.19 12.16 13.67 9.35 11.85 5.38 4.85 9.80 12.06 9.34 4.93 5.78 7.03 7.15 20.54 5.06 3.56 4.93 5.89 7.16 5.03 5.34 3.71 6.02 5.41 5.37 12.25 3.69 4.80 9.73 4.36 6.27 4.80 5.13 6.58 4.15 5.46 6.87 8.80 3.97 4.86 3.29 3.25 5.93 4.02 6.00 3.20 5.44 3.14 4.43 7.39 4.34 5.04 5.47 3.77 Citrate 70.64 56.00 90.39 87.23 108.07 81.97 108.90 107.30 149.06 69.05 89.24 78.17 91.90 128.37 105.86 88.61 87.65 79.15 83.33 92.99 119.82 116.35 80.28 61.32 82.90 113.02 68.88 48.06 78.23 71.81 89.84 74.39 96.91 76.12 95.27 107.02 93.39 80.44 122.14 132.60 87.11 76.88 67.56 81.08 90.74 59.26 98.84 65.74 65.43 58.78 82.91 102.90 85.43 96.60 116.69 69.48 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention Index Moverz Quant PubChem CID Lactate 3.98 196.1, 91.062 107689 Pyruvate 6.68 299.1, 91.186 1060 3-HBA 4.21 210.1, 91.153 441 Succinate 5.44 329.1, 206.233 1110 Fumarate 5.59 327.1, 91.192 444972 Malate 5.28 345.1, 91.18 525 a-KG 6.59 462.2, 91.2 164533 Citrate 5.95 508.25, 385 311 METABOLITES_END #END